(2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide

C24H29BrN6O4 — CID 143605920

About (2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide

(2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide (PubChem CID 143605920) has the molecular formula C24H29BrN6O4 and a molecular weight of 545.44 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide
• PubChem CID: 143605920
• Molecular Formula: C24H29BrN6O4
• Molecular Weight: 545.44 g/mol
• Exact Mass: 544.14
• IUPAC Name: (2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3c2ccc(NC(=O)[C@@H](N)CCCCN)c3N)cc(Br)c1OC
• InChI: InChI=1S/C24H29BrN6O4/c1-33-18-10-12(9-15(25)22(18)34-2)19-13-6-7-17(31-24(32)16(28)5-3-4-8-26)20(29)21(13)35-23(30)14(19)11-27/h6-7,9-10,16,19H,3-5,8,26,28-30H2,1-2H3,(H,31,32)/t16-,19?/m0/s1
• InChIKey: WGBKGJWRBKHKJX-UCFFOFKASA-N
• XLogP: 2.66
• TPSA: 184.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide?

The IUPAC name of (2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide (CID 143605920) is (2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide.

What is the SMILES notation for (2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide?

The canonical SMILES for (2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide is COc1cc(C2C(C#N)=C(N)Oc3c2ccc(NC(=O)[C@@H](N)CCCCN)c3N)cc(Br)c1OC.

What is the InChIKey of (2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide?

The InChIKey is WGBKGJWRBKHKJX-UCFFOFKASA-N. The full InChI is InChI=1S/C24H29BrN6O4/c1-33-18-10-12(9-15(25)22(18)34-2)19-13-6-7-17(31-24(32)16(28)5-3-4-8-26)20(29)21(13)35-23(30)14(19)11-27/h6-7,9-10,16,19H,3-5,8,26,28-30H2,1-2H3,(H,31,32)/t16-,19?/m0/s1.

What are the key properties of (2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide?

(2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide has a molecular weight of 545.44 g/mol, XLogP of 2.66, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide is sourced from PubChem (CID 143605920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).